3-N-(2-chloro-3-methylphenyl)-5-methoxybenzene-1,3-diamine

C14H15ClN2O — CID 114251434

IUPAC3-N-(2-chloro-3-methylphenyl)-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(Nc2cccc(C)c2Cl)c1
InChIInChI=1S/C14H15ClN2O/c1-9-4-3-5-13(14(9)15)17-11-6-10(16)7-12(8-11)18-2/h3-8,17H,16H2,1-2H3
InChIKeyJINPDGONQOTWHU-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.98
Rot. Bonds3

About 3-N-(2-chloro-3-methylphenyl)-5-methoxybenzene-1,3-diamine

3-N-(2-chloro-3-methylphenyl)-5-methoxybenzene-1,3-diamine (PubChem CID 114251434) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 3-N-(2-chloro-3-methylphenyl)-5-methoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-chloro-3-methylphenyl)-5-methoxybenzene-1,3-diamine
PubChem CID114251434
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name3-N-(2-chloro-3-methylphenyl)-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(Nc2cccc(C)c2Cl)c1
InChIInChI=1S/C14H15ClN2O/c1-9-4-3-5-13(14(9)15)17-11-6-10(16)7-12(8-11)18-2/h3-8,17H,16H2,1-2H3
InChIKeyJINPDGONQOTWHU-UHFFFAOYSA-N
XLogP3.98
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2-chloro-3-methylphenyl)-5-methoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(2-chloro-3-methylphenyl)-5-methoxybenzene-1,3-diamine (CID 114251434) is 3-N-(2-chloro-3-methylphenyl)-5-methoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2-chloro-3-methylphenyl)-5-methoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(2-chloro-3-methylphenyl)-5-methoxybenzene-1,3-diamine is COc1cc(N)cc(Nc2cccc(C)c2Cl)c1.
What is the InChIKey of 3-N-(2-chloro-3-methylphenyl)-5-methoxybenzene-1,3-diamine?
The InChIKey is JINPDGONQOTWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-9-4-3-5-13(14(9)15)17-11-6-10(16)7-12(8-11)18-2/h3-8,17H,16H2,1-2H3.
What are the key properties of 3-N-(2-chloro-3-methylphenyl)-5-methoxybenzene-1,3-diamine?
3-N-(2-chloro-3-methylphenyl)-5-methoxybenzene-1,3-diamine has a molecular weight of 262.74 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-chloro-3-methylphenyl)-5-methoxybenzene-1,3-diamine is sourced from PubChem (CID 114251434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).